3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one

• ChemBase ID: 504689
• Molecular Formular: C19H21F3N4O3
• Molecular Mass: 410.3902496
• Monoisotopic Mass: 410.15657521
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-2-14-18(28)23-8-9-26(14)17(27)7-6-15-24-25-16(29-15)11-12-4-3-5-13(10-12)19(20,21)22/h3-5,10,14H,2,6-9,11H2,1H3,(H,23,28)
• InChIKey: XBBVEDLQZNELFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• Synonyms: 3-ethyl-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1927539
• LogD (pH = 7.4): 1.1927534
• Log P: 1.192754
• Molar Refractivity: 98.9219 cm^3
• Polarizability: 36.319813 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -3.69
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5